[1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene

C54H90O9 — CID 175173892

IUPAC[1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene
SMILESCCCCCCCOC(CCC)=C(OCCCCCCC)OC(OCOCOC(OC(OCCCCCCC)=C(CCC)OCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C54H90O9/c1-7-13-17-21-31-41-56-49(35-11-5)53(58-43-33-23-19-15-9-3)62-51(47-37-27-25-28-38-47)60-45-55-46-61-52(48-39-29-26-30-40-48)63-54(59-44-34-24-20-16-10-4)50(36-12-6)57-42-32-22-18-14-8-2/h25-30,37-40,51-52H,7-24,31-36,41-46H2,1-6H3
InChIKeyKLDUMFYMLNJQFT-UHFFFAOYSA-N
MW883.30 g/mol
LogP16.27
Rot. Bonds44

About [1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene

[1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene (PubChem CID 175173892) has the molecular formula C54H90O9 and a molecular weight of 883.30 g/mol. Its IUPAC name is [1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene.

Molecular Properties

Compound Name[1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene
PubChem CID175173892
Molecular FormulaC54H90O9
Molecular Weight883.30 g/mol
Exact Mass882.66
IUPAC Name[1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene
SMILESCCCCCCCOC(CCC)=C(OCCCCCCC)OC(OCOCOC(OC(OCCCCCCC)=C(CCC)OCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C54H90O9/c1-7-13-17-21-31-41-56-49(35-11-5)53(58-43-33-23-19-15-9-3)62-51(47-37-27-25-28-38-47)60-45-55-46-61-52(48-39-29-26-30-40-48)63-54(59-44-34-24-20-16-10-4)50(36-12-6)57-42-32-22-18-14-8-2/h25-30,37-40,51-52H,7-24,31-36,41-46H2,1-6H3
InChIKeyKLDUMFYMLNJQFT-UHFFFAOYSA-N
XLogP16.27
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.30
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene
CID 175225217
[1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene
CID 175164043
didecoxymethylbenzene
CID 150039155
1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane
CID 166757935
3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene
CID 175165406
[1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene
CID 175225285
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
dihexyl 2-phenylpropanedioate
CID 19931020
1-(methoxymethoxy)-1,2-dipentoxypent-1-ene
CID 166757454
nonoxy(phenyl)methanol
CID 70405769
octadecoxy(phenyl)methanol
CID 141167921
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929

Frequently Asked Questions

What is the IUPAC name of [1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene?
The IUPAC name of [1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene (CID 175173892) is [1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene.
What is the SMILES notation for [1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene?
The canonical SMILES for [1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene is CCCCCCCOC(CCC)=C(OCCCCCCC)OC(OCOCOC(OC(OCCCCCCC)=C(CCC)OCCCCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of [1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene?
The InChIKey is KLDUMFYMLNJQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H90O9/c1-7-13-17-21-31-41-56-49(35-11-5)53(58-43-33-23-19-15-9-3)62-51(47-37-27-25-28-38-47)60-45-55-46-61-52(48-39-29-26-30-40-48)63-54(59-44-34-24-20-16-10-4)50(36-12-6)57-42-32-22-18-14-8-2/h25-30,37-40,51-52H,7-24,31-36,41-46H2,1-6H3.
What are the key properties of [1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene?
[1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene has a molecular weight of 883.30 g/mol, XLogP of 16.27, 44 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene is sourced from PubChem (CID 175173892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).